10967/162 - QDB Compounds

QsarDB Repository

Cronin, M.T.D.; Netzeva, T.I.; Dearden, J.C.; Edwards, R.; Worgan, A.D.P. Assessment and Modeling of the Toxicity of Organic Chemicals to Chlorella vulgaris :  Development of a Novel Database. Chem. Res. Toxicol. 2004, 17, 545–554.

Compound

ID:71
Name:4-tert-butylbenzaldehyde
Description:
Labels:training
CAS:939-97-9
InChi Code:InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3

Properties

pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i

ValueSource or prediction
1

experimental value

0.910

Eq5: MLR with logKow - non-polar narcosis (Training set)

0.701

Eq6: MLR with logKow and LUMO (Training set)

0.741

Eq7: MLR with logKow, LUMO and ∆1χv (Training set)

0.834

Eq8: MLR with logKow, LUMO and ∆1χv (Training set)

0.5300

Fig5: Non-linear kNN model, k = 7 (Training set)

0.5772

Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set)

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